spiro[8-oxa-16,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10,12,14-heptaene-9,9'-thioxanthene]

C26H16N2OS — CID 59125958

IUPACspiro[8-oxa-16,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10,12,14-heptaene-9,9'-thioxanthene]
SMILESc1ccc2c(c1)OC1(c3ccccc3Sc3ccccc31)c1c-2nn2ccccc12
InChIInChI=1S/C26H16N2OS/c1-4-13-21-17(9-1)25-24(20-12-7-8-16-28(20)27-25)26(29-21)18-10-2-5-14-22(18)30-23-15-6-3-11-19(23)26/h1-16H
InChIKeyAKENKWQXTWZIPH-UHFFFAOYSA-N
MW404.49 g/mol
LogP6.15
Rot. Bonds

About spiro[8-oxa-16,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10,12,14-heptaene-9,9'-thioxanthene]

spiro[8-oxa-16,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10,12,14-heptaene-9,9'-thioxanthene] (PubChem CID 59125958) has the molecular formula C26H16N2OS and a molecular weight of 404.49 g/mol. Its IUPAC name is spiro[8-oxa-16,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10,12,14-heptaene-9,9'-thioxanthene].

Molecular Properties

Compound Namespiro[8-oxa-16,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10,12,14-heptaene-9,9'-thioxanthene]
PubChem CID59125958
Molecular FormulaC26H16N2OS
Molecular Weight404.49 g/mol
Exact Mass404.10
IUPAC Namespiro[8-oxa-16,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10,12,14-heptaene-9,9'-thioxanthene]
SMILESc1ccc2c(c1)OC1(c3ccccc3Sc3ccccc31)c1c-2nn2ccccc12
InChIInChI=1S/C26H16N2OS/c1-4-13-21-17(9-1)25-24(20-12-7-8-16-28(20)27-25)26(29-21)18-10-2-5-14-22(18)30-23-15-6-3-11-19(23)26/h1-16H
InChIKeyAKENKWQXTWZIPH-UHFFFAOYSA-N
XLogP6.15
TPSA26.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.49
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze spiro[8-oxa-16,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10,12,14-heptaene-9,9'-thioxanthene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of spiro[8-oxa-16,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10,12,14-heptaene-9,9'-thioxanthene]?
The IUPAC name of spiro[8-oxa-16,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10,12,14-heptaene-9,9'-thioxanthene] (CID 59125958) is spiro[8-oxa-16,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10,12,14-heptaene-9,9'-thioxanthene].
What is the SMILES notation for spiro[8-oxa-16,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10,12,14-heptaene-9,9'-thioxanthene]?
The canonical SMILES for spiro[8-oxa-16,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10,12,14-heptaene-9,9'-thioxanthene] is c1ccc2c(c1)OC1(c3ccccc3Sc3ccccc31)c1c-2nn2ccccc12.
What is the InChIKey of spiro[8-oxa-16,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10,12,14-heptaene-9,9'-thioxanthene]?
The InChIKey is AKENKWQXTWZIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2OS/c1-4-13-21-17(9-1)25-24(20-12-7-8-16-28(20)27-25)26(29-21)18-10-2-5-14-22(18)30-23-15-6-3-11-19(23)26/h1-16H.
What are the key properties of spiro[8-oxa-16,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10,12,14-heptaene-9,9'-thioxanthene]?
spiro[8-oxa-16,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10,12,14-heptaene-9,9'-thioxanthene] has a molecular weight of 404.49 g/mol, XLogP of 6.15, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[8-oxa-16,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10,12,14-heptaene-9,9'-thioxanthene] is sourced from PubChem (CID 59125958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).